N-(1-benzylpiperidin-4-yl)-1-{1,3-dioxo-2-[1-(1,3-thiazol-2-yl)ethyl]-2,3-dihydro-1H-isoindol-4-yl}piperidine-4-carboxamide

• ChemBase编号: 649381
• 分子式: C31H35N5O3S
• 平均质量: 557.7063
• 单一同位素质量: 557.24606101
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)NC2CCN(Cc3ccccc3)CC2)CC1)C(c1nccs1)C
• Canonical SMILES: O=C(C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)C(c1nccs1)C)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C31H35N5O3S/c1-21(29-32-14-19-40-29)36-30(38)25-8-5-9-26(27(25)31(36)39)35-17-10-23(11-18-35)28(37)33-24-12-15-34(16-13-24)20-22-6-3-2-4-7-22/h2-9,14,19,21,23-24H,10-13,15-18,20H2,1H3,(H,33,37)
• InChIKey: MVTWMKZJMHACEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzylpiperidin-4-yl)-1-{1,3-dioxo-2-[1-(1,3-thiazol-2-yl)ethyl]-2,3-dihydro-1H-isoindol-4-yl}piperidine-4-carboxamide
• IUPAC传统名: N-(1-benzylpiperidin-4-yl)-1-{1,3-dioxo-2-[1-(1,3-thiazol-2-yl)ethyl]isoindol-4-yl}piperidine-4-carboxamide
• 别名: N-(1-benzyl-4-piperidinyl)-1-{1,3-dioxo-2-[1-(1,3-thiazol-2-yl)ethyl]-2,3-dihydro-1H-isoindol-4-yl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.304857
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.31639698
• LogD (pH = 7.4): 2.0411487
• Log P: 3.291463
• 摩尔折射率: 157.4465 cm^3
• 极化性: 59.30072 Å^3
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.04
• LOG S: -5.9
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 7